HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 7.164 | 26.057 | 11.551 | 90.00 | 95.51 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.148 | 25.955 | 11.397 | 90.00 | 95.38 | 90.00 | -1434.644 eV | 0.34% | Download CIF |
| MACE-OFF | P21/c (14) | 6.901 | 26.115 | 11.345 | 90.00 | 97.06 | 90.00 | -162119.355 kJ/mol | 1.09% | Download CIF |
| UMA Best | P21/c (14) | 7.155 | 26.027 | 11.521 | 90.00 | 95.53 | 90.00 | -1430.578 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.233 | 25.966 | 11.274 | 90.00 | 98.65 | 90.00 | -1434.633 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.909 | 26.212 | 11.328 | 90.00 | 97.86 | 90.00 | -162119.366 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.228 | 26.036 | 11.494 | 90.00 | 99.16 | 90.00 | -1430.495 eV | 0.58% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.